[2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C16H22BrNOS — CID 80677081

IUPAC[2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCCC1CCCBr
InChIInChI=1S/C16H22BrNOS/c17-9-3-6-13-7-4-10-18(13)16(19)15-11-12-5-1-2-8-14(12)20-15/h11,13H,1-10H2
InChIKeyFSFHLDIAKKFZEN-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.41
Rot. Bonds4

About [2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 80677081) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is [2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID80677081
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC Name[2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCCC1CCCBr
InChIInChI=1S/C16H22BrNOS/c17-9-3-6-13-7-4-10-18(13)16(19)15-11-12-5-1-2-8-14(12)20-15/h11,13H,1-10H2
InChIKeyFSFHLDIAKKFZEN-UHFFFAOYSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[(2R)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]methanesulfonamide
CID 96529077
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 55805135
(2R,3R)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122114768
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 80675864
[4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 80678205
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81262008
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 66260510
[3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43403274
[2-(3-bromopropyl)pyrrolidin-1-yl]-(thiadiazol-4-yl)methanone
CID 80676172
3-amino-N-[[1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578898
(2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94076044
2-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61372450

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 80677081) is [2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCC2)N1CCCC1CCCBr.
What is the InChIKey of [2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is FSFHLDIAKKFZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c17-9-3-6-13-7-4-10-18(13)16(19)15-11-12-5-1-2-8-14(12)20-15/h11,13H,1-10H2.
What are the key properties of [2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 356.33 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromopropyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 80677081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).